Ab initio investigation on the nonlinear optical properties of CdnTen (n = 1-10) clusters

We report herein the numerical analyses on the nonlinear optical properties of CdnTen clusters up to decamer unit. A detailed study on the static and frequency dependent response properties of these CdnTen clusters has been performed employing density functional approximations of different levels. Our investigation reveals that both static and frequency dependent second order hyperpolarizability tensors of these clusters are significantly high (103-107 a.u.) in magnitude. The first order counterpart is also high for certain cluster size. We observed that the response properties are highly structure-dependent and is particularly noticeable in higher clusters.